3-(2-prop-2-enylaziridin-1-yl)-2-(trifluoromethyl)quinazolin-4-one

C14H12F3N3O — CID 23247551

IUPAC3-(2-prop-2-enylaziridin-1-yl)-2-(trifluoromethyl)quinazolin-4-one
SMILESC=CCC1CN1n1c(C(F)(F)F)nc2ccccc2c1=O
InChIInChI=1S/C14H12F3N3O/c1-2-5-9-8-19(9)20-12(21)10-6-3-4-7-11(10)18-13(20)14(15,16)17/h2-4,6-7,9H,1,5,8H2
InChIKeyBKUNYEAUZDFAEH-UHFFFAOYSA-N
MW295.26 g/mol
LogP2.31
Rot. Bonds3

About 3-(2-prop-2-enylaziridin-1-yl)-2-(trifluoromethyl)quinazolin-4-one

3-(2-prop-2-enylaziridin-1-yl)-2-(trifluoromethyl)quinazolin-4-one (PubChem CID 23247551) has the molecular formula C14H12F3N3O and a molecular weight of 295.26 g/mol. Its IUPAC name is 3-(2-prop-2-enylaziridin-1-yl)-2-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(2-prop-2-enylaziridin-1-yl)-2-(trifluoromethyl)quinazolin-4-one
PubChem CID23247551
Molecular FormulaC14H12F3N3O
Molecular Weight295.26 g/mol
Exact Mass295.09
IUPAC Name3-(2-prop-2-enylaziridin-1-yl)-2-(trifluoromethyl)quinazolin-4-one
SMILESC=CCC1CN1n1c(C(F)(F)F)nc2ccccc2c1=O
InChIInChI=1S/C14H12F3N3O/c1-2-5-9-8-19(9)20-12(21)10-6-3-4-7-11(10)18-13(20)14(15,16)17/h2-4,6-7,9H,1,5,8H2
InChIKeyBKUNYEAUZDFAEH-UHFFFAOYSA-N
XLogP2.31
TPSA37.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-(2-prop-2-enylaziridin-1-yl)-2-(trifluoromethyl)quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]aziridine-2-carboxylate
CID 10686625
tert-butyl 1-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]aziridine-2-carboxylate
CID 10713178
3-(cyclohexa-2,5-dien-1-ylamino)-2-(trifluoromethyl)quinazolin-4-one
CID 23247545
3-(9,10-dihydroanthracen-9-ylamino)-2-(trifluoromethyl)quinazolin-4-one
CID 101169326
3-(4-methoxyphenyl)-2-(trifluoromethyl)quinazolin-4-one
CID 3970898
3-amino-2-but-3-enylquinazolin-4-one
CID 12733618
(1S,4S)-4-methyl-2-phenyl-1-prop-2-enyl-1,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione
CID 23249763
3-[[4-(1-cyclobutylpiperidin-2-yl)oxyphenyl]methyl]-2-(trifluoromethyl)quinazolin-4-one
CID 172736574
3-methyl-2-prop-2-enylsulfanylquinazolin-4-one
CID 2138889
2-ethyl-3-prop-2-enylquinazolin-4-one
CID 154543894
(1R,4S)-2-benzyl-4-methyl-1-prop-2-enyl-1,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione
CID 10498676
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylquinazolin-4-one
CID 35430037

Frequently Asked Questions

What is the IUPAC name of 3-(2-prop-2-enylaziridin-1-yl)-2-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 3-(2-prop-2-enylaziridin-1-yl)-2-(trifluoromethyl)quinazolin-4-one (CID 23247551) is 3-(2-prop-2-enylaziridin-1-yl)-2-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 3-(2-prop-2-enylaziridin-1-yl)-2-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 3-(2-prop-2-enylaziridin-1-yl)-2-(trifluoromethyl)quinazolin-4-one is C=CCC1CN1n1c(C(F)(F)F)nc2ccccc2c1=O.
What is the InChIKey of 3-(2-prop-2-enylaziridin-1-yl)-2-(trifluoromethyl)quinazolin-4-one?
The InChIKey is BKUNYEAUZDFAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O/c1-2-5-9-8-19(9)20-12(21)10-6-3-4-7-11(10)18-13(20)14(15,16)17/h2-4,6-7,9H,1,5,8H2.
What are the key properties of 3-(2-prop-2-enylaziridin-1-yl)-2-(trifluoromethyl)quinazolin-4-one?
3-(2-prop-2-enylaziridin-1-yl)-2-(trifluoromethyl)quinazolin-4-one has a molecular weight of 295.26 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-prop-2-enylaziridin-1-yl)-2-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 23247551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).